Weighted residual factors for all reflections included in the refinement

0.0892

Goodness-of-fit parameter for observed reflections

0.872

Diffraction radiation wavelength

0.71073 Å

Diffraction radiation type

MoKα

Has coordinates

Yes

Has disorder

No

Has Fobs

Yes

Version history

Revision

Date

Message

Files

134127 (current)

2015-03-19

cif/2/01/ (antanas@echidna.ibt.lt)Changing tag order in '_atom_site' loop to correspond to the values forCIF 2012443. A more detailed explanation of made changes is given inthe '_cod_depositor_comment' tag value.

The problem was that the reprocessed files from IUCr, although weremore complete, "resurrected" data errors that were corrected in theprevious recisions. The additional data that have been extractedduring the reprocessing will have to be merged without overwriting theexisting values in COD files, except some explicit and controlledcases (such as publication titles and chemical names).

cif/Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9.Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modifiedfiles, most changes were fixes enumerator case.

cif/Reconstructing spacegroup designators from the symmetry operators werepossible. The comands used can be found in the log filereformat-spacegroups-2009.11.14.log committed with the currentrevision. Only lines that contained spacegroup designators werechanged, and all files pass vcif test after the conversion.